| 2 | LDA | 680 eV | 10 * 6 * 1, 30 | NCP | −621.1066 eV |
| 3 | GGA-PBE | 280 eV | 10 * 6 * 1, 30 | USP | −621.0817 eV |
| 4 | GGA-PBE | 680 eV | 10 * 6 * 1, 30 | NCP | −621.4323 eV |
| 5 | GGA-PBE | 750 eV | 10 * 6 * 1, 30 | NCP | −621.4341 eV |